5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide

C22H23N3O3S — CID 16682177

IUPAC5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
SMILESCCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-2-13-23-21(26)19-18(15-29-17-11-7-4-8-12-17)25-28-20(19)22(27)24-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyNMUUESHWDPWHRF-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.04
Rot. Bonds9

About 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide

5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide (PubChem CID 16682177) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
PubChem CID16682177
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
SMILESCCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-2-13-23-21(26)19-18(15-29-17-11-7-4-8-12-17)25-28-20(19)22(27)24-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyNMUUESHWDPWHRF-UHFFFAOYSA-N
XLogP4.04
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-Dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958666
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-prop-2-enylbenzamide
CID 24249184
3-[(3,4-Dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958448
3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
CID 11958465
3-[(4-Fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958472
5-(2-Methoxyethylcarbamoyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4-carboxylic acid
CID 11958498
5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
CID 11958508
3-[(2,5-Dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958509
5-(Butylcarbamoyl)-3-[(p-cumenylthio)methyl]isoxazole-4-carboxylic acid
CID 11958514
3-(Phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958518
3-[(2-Fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958519
5-(2-Methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958522

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide (CID 16682177) is 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide is CCCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is NMUUESHWDPWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-13-23-21(26)19-18(15-29-17-11-7-4-8-12-17)25-28-20(19)22(27)24-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide?
5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-(phenylsulfanylmethyl)-4-N-propyl-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 16682177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).